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Keywords = kinetics of oxidation

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29 pages, 54476 KB  
Review
Lactate as a Potential Exercise-Induced Signaling Molecule: Implications for Immunometabolic Adaptation Following HIIT
by Amirhossein Ahmadi Hekmatikar, Ana M. Celorrio San Miguel, Hamid Rajabi, Farhad Daryanoosh, Enrique Roche and Diego Fernández-Lázaro
Muscles 2026, 5(3), 62; https://doi.org/10.3390/muscles5030062 - 3 Sep 2026
Abstract
High-intensity interval training (HIIT) is widely recognized as an effective strategy for improving cardiorespiratory fitness and metabolic health. Beyond these physiological benefits, growing evidence indicates that HIIT may also induce beneficial immunometabolic adaptations. A key exercise-responsive metabolite in this context is lactate, which [...] Read more.
High-intensity interval training (HIIT) is widely recognized as an effective strategy for improving cardiorespiratory fitness and metabolic health. Beyond these physiological benefits, growing evidence indicates that HIIT may also induce beneficial immunometabolic adaptations. A key exercise-responsive metabolite in this context is lactate, which is increasingly being recognized not as a metabolic waste product but as a bioactive signaling metabolite capable of coordinating metabolic, inflammatory, and immune processes. This narrative review examines current evidence suggesting a potential role for exercise-induced lactate in immune responses associated with HIIT. We summarize the molecular pathways through which lactate may interact with immune cells, including uptake via monocarboxylate transporters (MCT1/MCT4) and SLC5A12, receptor-dependent signaling through GPR81/HCAR1, and epigenetic regulation via histone lactylation. We further discuss the cell-specific effects of lactate on macrophages, dendritic cells, neutrophils, and T lymphocytes, highlighting how these mechanisms may influence immune-cell metabolism, inflammatory regulation, and functional remodeling. A central concept emerging from the current literature is that the biological actions of lactate are highly dependent on the kinetics, duration, and physiological context of exposure. Unlike pathological lactate elevations observed in conditions such as cancer, sepsis, or mitochondrial myopathies—the latter potentially involving an exaggerated lactate response during exercise due to impaired oxidative metabolism—HIIT generates transient systemic lactate elevations as part of a coordinated neuroendocrine and metabolic response. When combined with adequate recovery, these repeated metabolic perturbations may promote hormetic adaptations characterized by improved inflammatory regulation, enhanced immune resilience, and more efficient immunometabolic homeostasis. Conversely, excessive training loads or inadequate recovery may shift these responses toward maladaptive immune stress. Overall, current evidence suggests a paradigm shift in exercise immunology in which lactate should be regarded as one component of an integrated immunometabolic signaling network rather than simply as a marker of anaerobic metabolism. Future mechanistic studies integrating lactate kinetics, immune-cell phenotyping, transporter expression, and lactate-dependent post-translational modifications are needed to clarify the extent to which lactate may contribute to exercise-induced immune remodeling and to guide the development of immunologically informed HIIT protocols. Full article
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46 pages, 7283 KB  
Article
A Reduced Multi-Component Kinetic Mechanism Considering Fuel Volatility for Combustion of Various Distillation Fractions from a Full-Range Fuel in Diesel Engines
by Guixian Zhang, Han Wu, Timothy Haw-Yu Lee, Zhikun Cao and Xiangrong Li
Energies 2026, 19(17), 4176; https://doi.org/10.3390/en19174176 - 3 Sep 2026
Abstract
Fuel design based on distillation fractions is crucial for advancing fuel development and optimizing combustion systems. However, the chemical diversity and broad boiling-point distribution of full-range fuels pose significant challenges for kinetic modeling. In this study, a volatility-aware, multi-component kinetic mechanism was developed [...] Read more.
Fuel design based on distillation fractions is crucial for advancing fuel development and optimizing combustion systems. However, the chemical diversity and broad boiling-point distribution of full-range fuels pose significant challenges for kinetic modeling. In this study, a volatility-aware, multi-component kinetic mechanism was developed for simulating the combustion of various distillation fractions from an FRF in diesel engines. The mechanism comprises 261 species and 860 reactions. Unlike conventional surrogate mechanisms designed primarily for a single fuel or narrow distillation range, the proposed framework simultaneously represents the major hydrocarbon classes, ignition quality, and boiling-point distribution of FRF. The surrogate palette includes n-pentane, n-heptane, n-decane, n-dodecane, n-hexadecane, heptamethylnonane, 1-methylnaphthalene, iso-octane, methylcyclohexane, decalin, toluene, tetralin, and 1,2,4-trimethylbenzene. These components were selected to reproduce the molecular structures, ignition characteristics, and distillation behavior of the target fuel fractions. The mechanism was further refined through targeted replacement of the toluene sub-mechanism using updated hydrogen-abstraction and benzyl-radical oxidation reactions, followed by a fuel-oriented five-stage reduction strategy involving reaction-pathway-based pruning, DRGEP reduction, isomer lumping, sensitivity/ROP refinement, and targeted rate optimization. The resulting mechanism provides reasonable predictions of ignition delay, laminar flame speed, and species profiles for pure components, surrogate fuels, and real gasoline, jet, and diesel fuels. Coupled with a three-dimensional CFD model, the reduced mechanism also reproduces the main combustion phasing, pressure-rise process, and peak in-cylinder pressure of a diesel engine at 500 and 800 r/min over the investigated intake-temperature range. Although discrepancies remain in the low-temperature/negative-temperature-coefficient regime and in the quantitative prediction of the peak apparent heat-release rate, the mechanism provides a unified and practical framework for linking FRF distillation characteristics with chemical reactivity and engine-level combustion behavior. It therefore offers a foundation for designing tailored fuels from distillation fractions for operation in extreme environments. Full article
(This article belongs to the Special Issue Advances in Combustion Science for Sustainable Energy Systems)
72 pages, 2130 KB  
Review
Atmospheric Particulate Matter as a Carrier of Pb, Cd, and Ni: From Environmental Transfer and Bioaccessibility to Molecular Toxicity and Predictive Modeling
by Raluca Grădinaru, Setalia Popa, Ionuț Ciprian Popa, Andrei Cristian Grădinaru, Irina Radinschi, Silviu Gurlui and Liviu Leontie
J. Xenobiotics 2026, 16(5), 167; https://doi.org/10.3390/jox16050167 - 3 Sep 2026
Abstract
Atmospheric particulate matter (PM) is a heterogeneous carrier of toxic metals whose environmental fate and biological effects depend on particle size, source-related composition, chemical form, solubility, and bioaccessibility. Lead (Pb), cadmium (Cd), and nickel (Ni) are of particular concern because atmospheric transport and [...] Read more.
Atmospheric particulate matter (PM) is a heterogeneous carrier of toxic metals whose environmental fate and biological effects depend on particle size, source-related composition, chemical form, solubility, and bioaccessibility. Lead (Pb), cadmium (Cd), and nickel (Ni) are of particular concern because atmospheric transport and deposition connect air pollution with persistent contamination of soils, vegetation, waters, sediments, food, and feed, followed by human and animal exposure. This review integrates evidence across a source-to-effect continuum encompassing emission, atmospheric transport, deposition, post-depositional redistribution, food-chain transfer, bioaccessibility, toxicokinetics, molecular toxicity, biomonitoring, remediation, and predictive assessment. Total PM mass and total metal concentration do not adequately represent biologically effective exposure, which is additionally determined by respiratory deposition, gastrointestinal release, dissolution kinetics, absorption, tissue distribution, intracellular retention, and interactions with co-associated constituents. Pb, Cd, and Ni share downstream effects including oxidative imbalance, inflammation, mitochondrial dysfunction, DNA damage, impaired genome maintenance, epigenetic remodeling, and cytogenetic abnormalities, but differ in environmental mobility, persistence, target-organ distribution, and molecular mechanisms. Effective risk assessment therefore requires coordinated multi-matrix monitoring, distinction between total and biologically accessible fractions, pathway-specific remediation, and appropriately validated predictive models. An integrated One Health framework can improve identification of priority matrices, exposure pathways, and risk-reduction measures. Full article
(This article belongs to the Section Ecotoxicology)
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14 pages, 4178 KB  
Article
Benzimidazole-Regulated 1D 4-Fluorosalicylic Acid MOF Composite Material Design and Its Application in Glucose Sensing
by Haixia Wu, Dianheng Yu, Jinliang Hu, Fang Wang, Songtao Zhang, Kailu Guo and Huan Pang
Molecules 2026, 31(17), 3096; https://doi.org/10.3390/molecules31173096 - 3 Sep 2026
Abstract
Metal–organic frameworks (MOFs) have significant potential in electrochemical sensors, but the guest molecules and residual solvents in the pores often block the active sites and limit the reaction kinetics. One-dimensional nanostructures can provide direct conduction pathways and shorten ion diffusion distances, thereby enhancing [...] Read more.
Metal–organic frameworks (MOFs) have significant potential in electrochemical sensors, but the guest molecules and residual solvents in the pores often block the active sites and limit the reaction kinetics. One-dimensional nanostructures can provide direct conduction pathways and shorten ion diffusion distances, thereby enhancing electron transport and electrode contact. Meanwhile, fluorine-incorporated MOF materials leverage the high electronegativity of fluorine to substitute oxygen, suppress oxidation to widen the voltage window, and improve stability through enhanced hydrophobicity. In this work, 4-fluorosalicylic acid (4FSA) was used as the ligand and benzimidazole (Bim) was introduced to adjust the coordination environment, and one-dimensional Bim4FSA-MOF nanorods were successfully constructed. While the guest molecules were largely removed, the nickel sites were thereby activated and the pore size was enlarged. Due to the synergistic effect of one-dimensional nanostructure-promoted electron transport and the Ni(OH)2/NiOOH dynamic active center, the B-250 composite exhibited excellent performance in a glucose electrochemical sensor. The optimized sensor delivered a detection limit of 0.022 μM and a detection time of 0.9 s, along with a sensitivity value of 2986.45 μA mM−1 cm−2, which provides a new strategy for the design of efficient MOF-based electrochemical sensor interface. Full article
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27 pages, 2472 KB  
Review
Flotation Kinetics Beyond the First-Order Paradigm: A Multi-Scale, Heterogeneity-Aware Framework for Coal and Complex Minerals
by Hamid Khoshdast, Sharrydon Bright and Kaveh Asgari
Minerals 2026, 16(9), 909; https://doi.org/10.3390/min16090909 - 3 Sep 2026
Abstract
For nearly a century, flotation kinetics has relied on deterministic first-order rate equations treating the cell as a homogeneous reactor, a paradigm that faces significant limitations for heterogeneous ores, especially coal, whose organic macerals, porosity, and oxidation susceptibility defy a single rate constant. [...] Read more.
For nearly a century, flotation kinetics has relied on deterministic first-order rate equations treating the cell as a homogeneous reactor, a paradigm that faces significant limitations for heterogeneous ores, especially coal, whose organic macerals, porosity, and oxidation susceptibility defy a single rate constant. While more advanced distributed-k, mixed-order, and population-balance models can account for certain types of particle heterogeneity (e.g., size or liberation), they still assume that the floatability distribution remains invariant during flotation, an assumption that fails when surface chemistry evolves concurrently with the separation process. Breaking from chronological cataloguing, this review proposes a three-dimensional taxonomy based on physical scale, inherent material heterogeneity, and epistemic certainty. We demonstrate that critical industrial prediction failures arise from structural mismatches between model physics and particle surface chemistry, notably time-dependent oxidation deactivation and selective maceral recovery. Six fundamental failure modes are identified, from neglected time-dependence of rate constants to the absence of a thermodynamic deactivation term, corroborated by experimental evidence from coal and base-metal flotation. Advanced microfluidic, automated mineralogical, surface-sensitive spectromicroscopic, CFD-DEM, and physics-informed machine learning tools are dismantling the black box of the flotation rate constant “k”. We introduce the Distributed Reactive Surface Kinetics (DRSK) framework, which embeds particle-scale heterogeneity into a population balance via an adaptive surface-sensitive selection function and treats kinetic uncertainty through stochastic differential equations. A comprehensive comparison table facilitates the transition from conventional models to the DRSK paradigm. We conclude with a roadmap for flotation kinetics 4.0, where digital twins, real-time froth analytics, and self-calibrating hybrid models transform this empirical discipline into a truly predictive engineering science. Quantitative validation against published coal and copper flotation data demonstrates that DRSK reduces prediction error by 60%–75% compared to conventional first-order and distributed-k models, while providing probabilistic uncertainty bounds essential for risk-based decision-making. The framework is elaborated for coal and conventional minerals, underscoring why coal demands its own dedicated kinetic theory and how these lessons can revolutionize the processing of increasingly complex, low-grade ores and secondary resources. Full article
(This article belongs to the Special Issue Kinetic Characterization and Its Applications in Mineral Processing)
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28 pages, 18181 KB  
Article
Comparative Adsorption of PET and PS Nanoplastics onto Graphene Oxide–Cellulose and Graphene Oxide–Chitosan Composites: Thermodynamic, Kinetic, and Isotherm Studies
by Mahrosh Javed, Galina Lujanienė, Sergej Šemčuk, Tayyab Tahir, Aušra Selskienė, Vidas Pakštas, Audrius Drabavičius, Martynas Talaikis, Gerarda Jocytė, Vaidas Klimkevičius and Medeina Steponavičiūtė
Clean Technol. 2026, 8(5), 140; https://doi.org/10.3390/cleantechnol8050140 - 2 Sep 2026
Abstract
Polyethylene terephthalate (PET) and polystyrene (PS) nanoplastics are major aquatic contaminants due to their high persistence, mobility, and potential ecological impacts. In this study, PET–NPs and PS–NPs were prepared by nanoprecipitation, and the adsorption of both types of nanoplastics by graphene oxide–chitosan (GO–CS), [...] Read more.
Polyethylene terephthalate (PET) and polystyrene (PS) nanoplastics are major aquatic contaminants due to their high persistence, mobility, and potential ecological impacts. In this study, PET–NPs and PS–NPs were prepared by nanoprecipitation, and the adsorption of both types of nanoplastics by graphene oxide–chitosan (GO–CS), graphene oxide–microcrystalline cellulose 50µm (GO–MCC50µm), and graphene oxide–microcrystalline cellulose 90µm (GO–MCC90µm) composites was systematically investigated. The structural and physical properties of the materials were characterized using transmission electron microscopy (TEM), pHpzc analysis, Dynamic Light Scattering (DLS), zeta potential, and X-ray photoelectron spectroscopy (XPS). Batch adsorption experiments evaluated the effects of pH, contact time, initial concentration, and temperature on adsorption efficiency, while the adsorption mechanism was analyzed through kinetic, isotherm, and thermodynamic studies. The maximum Langmuir adsorption capacities for PS–NPs were 13.60, 12.59, and 11.19 mg·g−1 for GO–CS, GO–MCC50µm, and GO–MCC90µm composites, respectively. The maximum adsorption capacities for PET–NPs were 56.17, 33.33, and 23.20 mg·g−1 for GO–CS, GO–MCC50µm, and GO–MCC90µm composites, respectively. This study provides new insights into the effects of adsorbent surface chemistry, particle size, and nanoplastic morphology on adsorption processes, highlighting graphene oxide–polysaccharide composites as promising eco-friendly materials for nanoplastic removal from aqueous media. Full article
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17 pages, 3767 KB  
Article
Steering Bioelectrochemical CO2 Reduction Toward Methanogens Suppression and Acetogen Bioaugmentation
by Jacopo Ferretti, Angela Marchetti and Marco Zeppilli
Bioengineering 2026, 13(9), 1023; https://doi.org/10.3390/bioengineering13091023 - 2 Sep 2026
Abstract
Biological strategies for converting carbon dioxide (CO2) into valuable compounds are attractive approaches for a carbon-neutral future. Bioelectrochemical systems (BESs) represent an innovative strategy for the control of microbial metabolism, in which electrochemical techniques are adopted to stimulate reductive and oxidative [...] Read more.
Biological strategies for converting carbon dioxide (CO2) into valuable compounds are attractive approaches for a carbon-neutral future. Bioelectrochemical systems (BESs) represent an innovative strategy for the control of microbial metabolism, in which electrochemical techniques are adopted to stimulate reductive and oxidative processes. Acetogenesis and methanogenesis are the two main chemoautotrophic pathways of CO2 reduction usually present in anaerobic environments. Due to the syntrophic and competitive relationship between acetogens and methanogens, methanogenesis inhibition strategies should be adopted to direct CO2 reduction towards acetate and fatty acids. In this work, an acetogen-enriched inoculum was produced by the bioaugmentation of Acetobacterium woodii in the heat-shocked and acid-treated inoculum. Then, by using H-cell reactors, without the use of any chemical inhibitor, this inoculum was tested in semi-continuous mode by imposing a dilution rate previously identified from growth kinetic assessment. Bioelectrochemical tests, conducted at −0.9 V and −0.7 V vs. SHE, showed the overcoming of acetogenesis on methanogenesis. At −0.7 V vs. SHE, acetate was produced at 0.0385 ± 0.009 mmol d−1 and 0.0343 ± 0.010 mmol d−1 in the absence and presence of bioaugmentation, respectively, with acetate cathodic coulombic efficiency (CCEs) of 68% and 64%. At −0.9 V vs. SHE, bioaugmentation markedly reduced methanogenesis, decreasing the methane production rate from 0.105 ± 0.012 to 0.007 ± 0.004 mmol d−1, while acetate production reached 0.061 ± 0.025 mmol d−1 with a CCE of 43%. Finally, the effect of bioaugmentation was demonstrated by cyclic voltammetry of the biocathode, which showed the increase in biocatalytic activity due to the presence of Acetobacterium woodii. Full article
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30 pages, 11306 KB  
Article
Integration of Nickel Adsorption Procedures into the Hydrometallurgical Processing of Laterite Ore: Comparative Performance of Two Chelating Ion-Exchange Resins with Insight into the Adsorption Mechanism
by Roza Shayakhmetova, Anar Mukhametzhanova, Almira Kuandykova, Ainur Kali, Petr Osipov and Akmaral Rakhym
Materials 2026, 19(17), 3734; https://doi.org/10.3390/ma19173734 - 2 Sep 2026
Abstract
Selective Ni(II) recovery from polymetallic sulfate leachates is challenging because of competition from accompanying metal ions, particularly Mg(II). This study systematically evaluated selective Ni(II) recovery using commercial chelating ion-exchange resins and assessed their adsorption performance and regeneration behavior in the context of their [...] Read more.
Selective Ni(II) recovery from polymetallic sulfate leachates is challenging because of competition from accompanying metal ions, particularly Mg(II). This study systematically evaluated selective Ni(II) recovery using commercial chelating ion-exchange resins and assessed their adsorption performance and regeneration behavior in the context of their integration into a conceptual flowsheet for oxidized nickel ore processing. The ore was characterized by XRF, XRD, and SEM–EDS, while Seplite LSC 495 (bispicolylamine) and Seplite LSC 773 (iminodiacetate) were evaluated using selectivity tests, kinetic and equilibrium studies, FTIR spectroscopy, and adsorption–desorption experiments. Both resins exhibited high selectivity for Ni(II) over Co(II) and Mg(II). Under the optimized conditions, Seplite LSC 773 achieved 99.36 ± 0.08% Ni(II) recovery from the model solution and 98.59 ± 0.36% from the actual leach solution, whereas Seplite LSC 495 achieved 94.62 ± 0.21% and 94.23 ± 0.21%, respectively. The equilibrium data exhibited a Giles S-type profile without reaching a distinct saturation plateau within the investigated concentration range, and the Freundlich model provided the most appropriate description of the data, consistent with adsorption on energetically heterogeneous binding sites. FTIR spectral changes indicated the involvement of the chelating functional groups in Ni(II) binding. Among the regeneration conditions investigated, 20 wt.% H2SO4 provided the highest Ni(II) desorption efficiency; however, desorption remained limited to approximately 42%, indicating that regeneration remains a major constraint on practical application. The experimental findings were incorporated into a conceptual flowsheet integrating sulfuric acid leaching, selective Ni recovery, subsequent Co separation, and MgSO4·7H2O production. Further work should focus on optimizing regeneration, extending cyclic testing, evaluating continuous-flow operation, and validating the integrated process at the pilot scale. Full article
(This article belongs to the Special Issue Advanced Membranes: Synthesis, Catalysis, and Separation Performance)
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37 pages, 4508 KB  
Review
Rare-Earth-Engineered High-Entropy Materials for Electrocatalytic Water Splitting
by Jiayuan Zhang, Kaixin Zhu, Shengyu Wei, Xizhong Yan and Hefeng Zhang
Catalysts 2026, 16(9), 792; https://doi.org/10.3390/catal16090792 - 1 Sep 2026
Viewed by 130
Abstract
The development of highly efficient and durable electrocatalysts for water electrolysis is fundamentally constrained by sluggish reaction kinetics, limited active-site regulation, and structural degradation under harsh operating conditions. High-entropy materials (HEMs), featuring maximized compositional diversity and configurational entropy, have emerged as versatile platforms [...] Read more.
The development of highly efficient and durable electrocatalysts for water electrolysis is fundamentally constrained by sluggish reaction kinetics, limited active-site regulation, and structural degradation under harsh operating conditions. High-entropy materials (HEMs), featuring maximized compositional diversity and configurational entropy, have emerged as versatile platforms for catalytic optimization. However, the rational incorporation of rare-earth (RE) elements into high-entropy systems and their intrinsic roles in regulating catalytic behavior remain largely unexplored. Owing to their unique electronic configurations, large atomic size mismatch, variable oxidation states, and strong affinity toward oxygen species, RE elements provides additional opportunities to manipulate electronic structures, lattice distortion, defect chemistry, and surface reconstruction behaviors within high-entropy frameworks. Rather than cataloguing individual catalyst systems, this review critically organizes RE-regulated HEMs along a structure-activity chain linking the high-entropy host and RE incorporation to local coordination/electronic effects, catalytic pathways, operando reconstruction, and long-term stability. The fundamental design principles and various modulation strategies, along with their catalytic applications toward the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and overall/seawater electrolysis are discussed, along with emphasis on the structure-activity relationships revealed by advanced characterization techniques and theoretical calculations. Finally, the remaining challenges and perspectives associated with RE incorporation regarding the activity-stability trade-off, long-term structural evolution, resource efficiency, and practical scalability are analyzed, aiming to offer guidelines for the rational design of RE-engineered high-entropy electrocatalysts with optimized activity, stability, and practical applicability for sustainable energy conversion technologies. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis in China: New Horizons and Recent Advances)
43 pages, 12140 KB  
Article
Extraction, Phytochemical Profiling, and Computational Evaluation of Corymbia citriodora Essential Oil as a COX-2 Inhibitor: Steam vs. Microwave-Assisted Distillation, GC–MS/MS, Docking, DFT, and MD Simulations
by Sabrina Koribeche, Sadjia Bertouche, Nassila Sabba, Naima Sahraoui, Farah Djelti, Faisal K. Alkholifi, Rana M. Al-dossari, Mohamed Said Kahaleras, Mostefa Hani, Yazid Chetbani, Yacine Karmi and Samia Daoudi-Hacini
Pharmaceuticals 2026, 19(9), 1382; https://doi.org/10.3390/ph19091382 - 1 Sep 2026
Viewed by 113
Abstract
Background/Objectives: Chronic inflammation sustained by cyclooxygenase-2 (COX-2) and inducible nitric oxide synthase (iNOS) underlies many human diseases, while the cardiovascular liabilities of coxibs have renewed interest in plant-derived alternatives. This study characterised the volatile composition of Corymbia citriodora essential oil under two distillation [...] Read more.
Background/Objectives: Chronic inflammation sustained by cyclooxygenase-2 (COX-2) and inducible nitric oxide synthase (iNOS) underlies many human diseases, while the cardiovascular liabilities of coxibs have renewed interest in plant-derived alternatives. This study characterised the volatile composition of Corymbia citriodora essential oil under two distillation regimes and identified constituents able to inhibit human COX-2 and iNOS. Methods: Oils obtained by steam distillation (SD) and microwave-assisted steam distillation (MSD) were profiled by GC–MS/MS. All identified constituents were screened with SASA Vina against human COX-2 (PDB: 5KIR, 3LN1), ovine COX-1 (4COX) and human iNOS (3E7G), with native-ligand re-docking validating each protocol (RMSD 0.39–0.84 Å). The lead compound underwent density functional theory (B3LYP/3-21G/CPCM), 100 ns all-atom molecular dynamics, MM/GBSA and MM/PBSA decomposition, and pkCSM ADMET prediction. Results: Sixty-three constituents were identified (99.85% SD; 99.97% MSD). MSD enriched oxygenated monoterpenes (93.23% versus 88.27%), citronellal rose from 38.24% to 48.41%. (Z,Z,Z)-1,5,9,9-Tetramethyl-1,4,7-cycloundecatriene ranked highest at COX-2 (−8.0 to −8.2 kcal/mol) and also bound COX-1 (−8.8 kcal/mol) and iNOS (−6.8 kcal/mol). DFT indicated high kinetic stability (ΔE = 6.12 eV; η = 3.06 eV) and purely non-covalent hydrophobic binding. The COX-2 complex remained stable over 100 ns (Cα RMSD 0.17 ± 0.02 nm), with MM/GBSA and MM/PBSA binding energies of −23.98 and −21.95 kcal/mol and Val523 as the principal hotspot. ADMET prediction returned 96.61% human intestinal absorption and no mutagenicity, hepatotoxicity or hERG I blockade. Conclusions: MSD offers a faster route to a citronellal-enriched oil, and C. citriodora hydrocarbon sesquiterpenes emerge as chemically stable, multi-target COX-2/iNOS scaffolds. Comparable binding at COX-1 indicates that isoform selectivity remains to be established; in vitro enzymatic and cell-based validation is therefore required. Full article
(This article belongs to the Section Natural Products)
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18 pages, 18177 KB  
Article
MXene/Carbon Nanotube/Poly(ethylene oxide) Heterostructured Interface for Polysulfide Regulation in Lithium–Sulfur Batteries
by Bingjie Liu, Linin Wang and Yangchuan Ke
Molecules 2026, 31(17), 3078; https://doi.org/10.3390/molecules31173078 - 1 Sep 2026
Viewed by 107
Abstract
Lithium–sulfur (Li–S) batteries are promising next-generation energy-storage systems but are severely hindered by polysulfide shuttling, sluggish sulfur redox kinetics, and unstable Li2S nucleation/growth behavior. Herein, a multifunctional MXene/carbon nanotube/poly(ethylene oxide) (MX/CNT/PEO)-modified separator is developed to regulate polysulfide behavior and improve interfacial [...] Read more.
Lithium–sulfur (Li–S) batteries are promising next-generation energy-storage systems but are severely hindered by polysulfide shuttling, sluggish sulfur redox kinetics, and unstable Li2S nucleation/growth behavior. Herein, a multifunctional MXene/carbon nanotube/poly(ethylene oxide) (MX/CNT/PEO)-modified separator is developed to regulate polysulfide behavior and improve interfacial electrochemical stability. In this composite architecture, MXene provides polar sites for lithium polysulfide adsorption, while carbon nanotubes construct interconnected conductive networks and suppress MXene restacking. The incorporation of poly(ethylene oxide) improves interfacial continuity and introduces additional oxygen-containing functionalities within the composite framework. Benefiting from the integrated effects of polar adsorption, conductive pathways, and structural integration, the MX/CNT/PEO-modified separator effectively suppresses polysulfide diffusion, reduces charge-transfer resistance, and promotes more favorable Li2S nucleation/growth behavior. Electrochemical analysis shows that the charge-transfer resistance decreases from 175.9 Ω for pristine PP to 15.7 Ω for the MX/CNT/PEO@PP separator, corresponding to a 91.1% reduction. Potentiostatic Li2S deposition analysis further supports favorable Li2S nucleation/growth behavior on the MX/CNT/PEO-modified interface, after background subtraction. As a result, the Li–S cell with the MX/CNT/PEO@PP separator delivers a high initial discharge capacity of 1613 mAh g−1 at 0.1 C and maintains average capacities of 1331.1 and 803.1 mAh g−1 at 0.1 and 2 C during rate testing, respectively. During long-term cycling at 2 C, the cell retains 319.3 mAh g−1 after 1000 cycles, with an average capacity decay rate of 0.064% per cycle. This work provides a rational composite-interlayer design strategy for multifunctional separator materials in high-performance Li–S batteries. Full article
(This article belongs to the Section Electrochemistry)
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17 pages, 1554 KB  
Review
Research Progress of Rare-Earth-Functionalized Carbon Electrodes for Vanadium Redox Flow Batteries
by Jingya Li, Chen Chen, Huimin Ma, Feng Wang, Yu Cheng and Ruihua Guo
Materials 2026, 19(17), 3723; https://doi.org/10.3390/ma19173723 - 1 Sep 2026
Viewed by 177
Abstract
Commercial carbon-based electrodes such as graphite felt and carbon felt in all-vanadium redox flow batteries suffer from inherent drawbacks, including slow vanadium ion redox kinetics, insufficient intrinsic catalytic activity, fiber corrosion, and functional group loss under strong acidic oxidative conditions, significantly limiting battery [...] Read more.
Commercial carbon-based electrodes such as graphite felt and carbon felt in all-vanadium redox flow batteries suffer from inherent drawbacks, including slow vanadium ion redox kinetics, insufficient intrinsic catalytic activity, fiber corrosion, and functional group loss under strong acidic oxidative conditions, significantly limiting battery energy efficiency and long-term operational reliability. Rare-earth elements, with their unique 4f electron shell structure, tunable electronic levels, abundant surface oxygen vacancy defects, and strong coordination ability, offer a dual pathway—electronic and microstructural modulation—to optimize the interfacial electrocatalytic behavior of carbon electrodes, providing a novel materials system to overcome electrode performance bottlenecks in vanadium batteries. This review systematically summarizes recent advances in rare-earth-functionalized carbon electrodes and electrocatalysts for vanadium redox flow batteries, elaborating on core modification strategies, performance enhancement trends, and synergistic catalytic mechanisms. It also presents quantitative experimental results from the literature to clearly demonstrate the benefits: CeO2-modified graphite felt at 0.2 wt% shows a 10.8% increase in energy efficiency compared to pristine graphite felt at a current density of 200 mA·cm−2, while multi-rare-earth co-doped carbon electrodes achieve a 65% reduction in charge transfer resistance relative to unmodified electrodes. The review systematically categorizes two dominant modification routes—surface nano-decoration with rare-earth oxides and lattice bulk doping with rare-earth elements—and summarizes design principles and enhancement mechanisms of diverse composite catalytic systems, including rare-earth–carbon nanocomposites, rare-earth-based heterojunctions, and porous rare-earth catalysts. It further analyzes critical challenges in current research, such as unclear long-term stability mechanisms, high costs of high-purity rare-earth raw materials, immature large-scale fabrication processes, and limited in situ dynamic characterization techniques. Compared with existing reviews, this work clearly distinguishes between surface loading and lattice doping as two distinct rare-earth modification approaches, clarifying their differences in active site formation, electronic regulation logic, and cycling stability. It establishes a comprehensive theoretical framework for the coupled electronic–geometric effects in rare-earth-modified carbon electrodes, linking the intrinsic physicochemical properties of rare earths, material microstructure design, and battery electrochemical performance. Moreover, it innovatively proposes a pathway toward full-lifecycle recycling and reuse of rare-earth-based catalytic electrodes for industrial implementation. This review provides a complete theoretical foundation for developing high-performance, long-cycle, low-cost vanadium redox flow battery electrode materials and supports their engineering scale-up, contributing to the development of large-scale, long-duration energy storage technologies. Full article
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27 pages, 4893 KB  
Article
Kinetic and Multivariate Optimization of Azolla filiculoides Biomass Production in Semi-Closed Bioreactors for Biorefinery-Oriented Bioprocessing
by Jaime Sevilla-Carrasco, Samuel Valle-Asan, Ana Castillo-Reinoso, Rafael Lazo-Sulca and Alex Guillen
Processes 2026, 14(17), 2796; https://doi.org/10.3390/pr14172796 - 31 Aug 2026
Viewed by 173
Abstract
A. filiculoides is a fast-growing aquatic fern with potential for laboratory-scale biomass production, nutrient recovery and biorefinery-oriented bioprocessing. However, its cultivation in controlled bioreactors remains limited by insufficient integration of treatment formulation, physicochemical monitoring and predictive optimization. This study evaluated A. filiculoides biomass [...] Read more.
A. filiculoides is a fast-growing aquatic fern with potential for laboratory-scale biomass production, nutrient recovery and biorefinery-oriented bioprocessing. However, its cultivation in controlled bioreactors remains limited by insufficient integration of treatment formulation, physicochemical monitoring and predictive optimization. This study evaluated A. filiculoides biomass production for 30 days in semi-closed 5 L glass bioreactors under three cultivation conditions: Hoagland-type mineral solution (T1), Murashige and Skoog (MS) medium (T2), and an aqueous growth-regulator treatment containing 6-benzylaminopurine and indole-3-acetic acid (BAP–IAA; 1 mg L−1 each) (T3). The initial biomass was standardized at 0.10 g FW L−1. By day 30, T3 showed the highest final fresh biomass concentration 1.208 ± 0.043 g FW L−1, followed by T1 0.948 ± 0.025 g FW L−1 and T2 0.538 ± 0.033 g FW L−1. Principal component analysis and k-means clustering showed that dissolved oxygen, oxidation–reduction potential, electrical conductivity, resistivity, pH and water temperature structured the cultivation environment. The physicochemical-modulated Gompertz model showed high internal predictive performance, with training R2 = 0.997, RMSE = 0.016 and MAE = 0.013, and cross-validation R2 = 0.986, RMSE = 0.033 and MAE = 0.024. Model-based optimization identified T3 at day 30 as the optimal condition, with predicted biomass of approximately 1.224 g FW L−1. The associated operating window corresponded to pH 7.34–7.52, dissolved oxygen 5.70–6.30 mg L−1, ORP 75.40–102.00 mV, EC 983.90–1077.80 µS cm−1 and resistivity 0.928–1.016 kΩ cm. These results support the use of coupled temporal monitoring, multivariate analysis and kinetic modeling for laboratory-scale optimization of Azolla biomass production. Full article
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24 pages, 4993 KB  
Article
The Effect of Alginate-Based Silver Nanoparticle Films on Young Arugula Plants (Eruca vesicaria L. subsp. sativa)
by Miłosz Rutkowski, Gohar Khachatryan, Karen Khachatryan, Lidia Krzemińska-Fiedorowicz, Andrzej Kalisz, Joanna Gil, Adam Florkiewicz, Katarzyna Starzec, Przemysław Petryszak, Paweł Kaszycki and Agnieszka Sękara
Molecules 2026, 31(17), 3045; https://doi.org/10.3390/molecules31173045 - 30 Aug 2026
Viewed by 221
Abstract
Biodegradable alginate films containing silver nanoparticles (AgNPs) are being increasingly investigated as active agricultural materials (e.g., antimicrobial mulches) and active food packaging. However, since these materials ultimately degrade in soil after use, assessing their environmental compatibility and potential phytotoxicity upon release is crucial. [...] Read more.
Biodegradable alginate films containing silver nanoparticles (AgNPs) are being increasingly investigated as active agricultural materials (e.g., antimicrobial mulches) and active food packaging. However, since these materials ultimately degrade in soil after use, assessing their environmental compatibility and potential phytotoxicity upon release is crucial. The aim of this study was to synthesize films containing AgNPs in sodium alginate using xylose as a reducing agent and to determine their effect on culturable rhizosphere microorganisms and selected biochemical parameters in young arugula (Eruca vesicaria L. subsp. sativa) plants. Alginate films containing three nominal AgNP loadings (50, 100, and 150 mg L−1) and a control film without AgNPs were synthesized. The films were cut into square pieces (4 cm2) and placed in 0.076 L multipots filled with peat substrate, into which arugula seeds were sown. During the experiment, the abundance of culturable rhizosphere bacteria and fungi was determined, and the young arugula plants were subjected to biochemical analyses. The results showed that the AgNP-containing films did not significantly affect the abundance of bacteria and fungi in the rhizosphere under the conditions tested. The tested films also did not markedly alter the measured parameters in the tissues of young arugula plants, including ascorbic acid, photosynthetic pigments, sugars, dietary protein, and glutathione. However, they reduced phenolic content, altered antioxidant activity, and led to detectable silver accumulation in plant tissues, especially at the highest nominal AgNP loading (150 mg L−1). These findings indicate limited but selective biochemical effects during the early growth stage of arugula rather than a complete absence of plant response. Full article
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15 pages, 2575 KB  
Article
Influence of the Structure of Perfluoroalkylsilanes Self-Assembled Monolayers on Tribological Properties of TiOx-Incorporated Diamond-like Carbon Coatings
by Michał Cichomski, Barbara Burnat and Mariusz Dudek
Molecules 2026, 31(17), 3043; https://doi.org/10.3390/molecules31173043 - 30 Aug 2026
Viewed by 171
Abstract
This paper reports the effects of formed perfluoroalkylsilane self-assembled monolayers (SAMs) on the tribological and corrosion properties of TiOx-incorporated diamond-like carbon (TiOx-DLC) coatings deposited on a Ti6Al4V substrate. The SAMs were formed using 1H,1H,2H,2H -perfluorodecyltrichlorosilane (FDTS) and (3,3,3 -trifluoropropyl) [...] Read more.
This paper reports the effects of formed perfluoroalkylsilane self-assembled monolayers (SAMs) on the tribological and corrosion properties of TiOx-incorporated diamond-like carbon (TiOx-DLC) coatings deposited on a Ti6Al4V substrate. The SAMs were formed using 1H,1H,2H,2H -perfluorodecyltrichlorosilane (FDTS) and (3,3,3 -trifluoropropyl) trichlorosilane (FPTS) compounds. Their presence was confirmed using techniques such as ellipsometry, time-of-flight secondary ion mass spectrometry, and Fourier-transform infrared spectroscopy. The results of the ball-on-disc test indicate the role of the structure of the created SAMs on their tribological properties. The FDTS compounds with longer alkyl chains favor the creation of a well-packed layer bonded to the TiOx-DLC coating. This hydrophobic structure allows for obtaining the lowest coefficient of friction (0.180) during tribological tests. The results of electrochemical tests indicate that the SAM modification reduces the barrier properties of TiOx-DLC and provides enhanced kinetic stability against carbon matrix oxidation at higher anodic potentials. Full article
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